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SID99358330
ID: ALA1881832
Chembl Id: CHEMBL1881832
PubChem CID: 5036077
Max Phase: Preclinical
Molecular Formula: C15H11Cl3N4O3S
Molecular Weight: 433.70
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: NC(=S)NN=Cc1ccc(OC(=O)COc2cc(Cl)c(Cl)cc2Cl)cn1
Standard InChI: InChI=1S/C15H11Cl3N4O3S/c16-10-3-12(18)13(4-11(10)17)24-7-14(23)25-9-2-1-8(20-6-9)5-21-22-15(19)26/h1-6H,7H2,(H3,19,22,26)
Standard InChI Key: RVBSAHUEAWPHMO-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 433.70 | Molecular Weight (Monoisotopic): 431.9617 | AlogP: 3.19 | #Rotatable Bonds: 6 |
| Polar Surface Area: 98.83 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.67 | CX Basic pKa: 1.67 | CX LogP: 4.06 | CX LogD: 4.06 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.24 | Np Likeness Score: -1.88 |
References
| 1. PubChem BioAssay data set, |
